Macroscopic electrostatic models for protonation states in proteins
Macroscopic electrostatic models for protonation states in proteins
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DOI：
10.2741/1187
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发表时间：
2004-05-01
影响因子：
3.1
通讯作者：
Bashford, D
中科院分区：
文献类型：
--
作者：
Bashford, D
用宏观静电模型计算了蛋白质中质子态的相对能量和可电离基团的pH滴定性质。这些方法将蛋白质视为一个形状不规则的低介电性物体，其中包含嵌入在高介电性(溶剂)介质中的原子电荷。改变质子化状态的能量学则涉及改变嵌入的原子电荷的静电功。控制静电的方程要么是泊松方程，要么是线性化的泊松-玻尔兹曼方程，这通常需要数值求解。采用的是一种辅导方法，其主要目的是彻底理解这种方法。
The use of macroscopic electrostatic models to calculate the relative energetics of protonation states and the pH-titration properties of ionizable groups in proteins is described. These methods treat the protein as an irregularly-shaped low-dielectric object containing embedded atomic charges immersed in a high-dielectric ( solvent) medium. The energetics of altering protonation states then involves the electrostatic work of altering the embedded atomic charges. The governing electrostatic equation is either the Poisson or linearized Poisson Boltzmann equation, which generally requires numerical solution. A tutorial approach is taken, the main aim of which is a thorough understanding of the method.